2-Amino-4-iodo-6-methoxypyrimidine

Introduction

CAS No. :	100594-13-6	MDL No. :	MFCD09265491
Formula :	C5H6IN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUUIKPWOPKWOHG-UHFFFAOYSA-N
M.W :	251.03	Pubchem ID :	13824465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.65
TPSA :	61.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.23 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	4.84 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.05 mg/ml ; 0.0042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P363-P501	UN#:	3263
Hazard Statements:	H302-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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